methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate

C29H40ClNO6 — CID 139784288

IUPACmethyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate
SMILESCOCCOc1cc(OC)c(C(CC(=O)Nc2cc(C(=O)OC)ccc2C(C)(C)C)CC(C)C)cc1Cl
InChIInChI=1S/C29H40ClNO6/c1-18(2)13-20(21-16-23(30)26(17-25(21)35-7)37-12-11-34-6)15-27(32)31-24-14-19(28(33)36-8)9-10-22(24)29(3,4)5/h9-10,14,16-18,20H,11-13,15H2,1-8H3,(H,31,32)
InChIKeyGYPKBPMHOYIIQB-UHFFFAOYSA-N
MW534.09 g/mol
LogP6.62
Rot. Bonds12

About methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate

methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate (PubChem CID 139784288) has the molecular formula C29H40ClNO6 and a molecular weight of 534.09 g/mol. Its IUPAC name is methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate
PubChem CID139784288
Molecular FormulaC29H40ClNO6
Molecular Weight534.09 g/mol
Exact Mass533.25
IUPAC Namemethyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate
SMILESCOCCOc1cc(OC)c(C(CC(=O)Nc2cc(C(=O)OC)ccc2C(C)(C)C)CC(C)C)cc1Cl
InChIInChI=1S/C29H40ClNO6/c1-18(2)13-20(21-16-23(30)26(17-25(21)35-7)37-12-11-34-6)15-27(32)31-24-14-19(28(33)36-8)9-10-22(24)29(3,4)5/h9-10,14,16-18,20H,11-13,15H2,1-8H3,(H,31,32)
InChIKeyGYPKBPMHOYIIQB-UHFFFAOYSA-N
XLogP6.62
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.09
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate
CID 139784349
4-tert-butyl-3-[3-(5-chloro-2,4-dimethoxyphenyl)octanoylamino]benzamide
CID 19348673
N-(2-tert-butyl-5-sulfamoylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)hexanamide
CID 139784447
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
5-[1-[2-tert-butyl-5-(methylcarbamoyl)anilino]-1-oxooctan-3-yl]-2,4-dimethoxybenzamide
CID 70284419
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate
CID 139784348
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965555
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate?
The IUPAC name of methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate (CID 139784288) is methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate?
The canonical SMILES for methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate is COCCOc1cc(OC)c(C(CC(=O)Nc2cc(C(=O)OC)ccc2C(C)(C)C)CC(C)C)cc1Cl.
What is the InChIKey of methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate?
The InChIKey is GYPKBPMHOYIIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClNO6/c1-18(2)13-20(21-16-23(30)26(17-25(21)35-7)37-12-11-34-6)15-27(32)31-24-14-19(28(33)36-8)9-10-22(24)29(3,4)5/h9-10,14,16-18,20H,11-13,15H2,1-8H3,(H,31,32).
What are the key properties of methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate?
methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate has a molecular weight of 534.09 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate is sourced from PubChem (CID 139784288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).